(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C21H18FNO3S — CID 94086353

IUPAC(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)c1
InChIInChI=1S/C21H18FNO3S/c1-25-12-7-8-18(26-2)14(9-12)15-10-19(24)23-20-16(11-27-21(15)20)13-5-3-4-6-17(13)22/h3-9,11,15H,10H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyBKBCDPKAIQFYRC-HNNXBMFYSA-N
MW383.44 g/mol
LogP5.05
Rot. Bonds4

About (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086353) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086353
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)c1
InChIInChI=1S/C21H18FNO3S/c1-25-12-7-8-18(26-2)14(9-12)15-10-19(24)23-20-16(11-27-21(15)20)13-5-3-4-6-17(13)22/h3-9,11,15H,10H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyBKBCDPKAIQFYRC-HNNXBMFYSA-N
XLogP5.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086356
7-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811402
(7R)-3-(2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086290
(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086602
(7S)-7-(2,5-difluorophenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086334
(7R)-7-(2-ethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086264
(7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086317
(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086321
(7R)-3-(2-fluorophenyl)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086255
(7R)-3-(2-fluorophenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086268
3-(2-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 22587155
7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811582

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086353) is (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccc(OC)c([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)c1.
What is the InChIKey of (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is BKBCDPKAIQFYRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-25-12-7-8-18(26-2)14(9-12)15-10-19(24)23-20-16(11-27-21(15)20)13-5-3-4-6-17(13)22/h3-9,11,15H,10H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 383.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).